146152957
  -OEChem-06142410163D

 54 56  0     1  0  0  0  0  0999 V2000
   -0.4466    0.0557    1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.2097   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -0.2511   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    1.0834    1.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    1.8981    0.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.1530   -0.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2394   -0.2436   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    2.1979   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    2.1935   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    1.9573   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -1.4058    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -1.3469   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -0.3497    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -1.3362   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -0.3048    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.6827    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.9166    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.5461    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.2929    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -1.2939    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -0.3119   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -1.6773    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -2.4966   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7929   -3.1694   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.4406    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.9954    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -0.5248   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    2.0269   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.1841   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    3.1209   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.3645   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    2.9029   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.4003   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -2.3795    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -2.3182   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.2372   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    0.4851    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.2749    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -2.1852   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -0.4253   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    0.6804    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.4174    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.4771   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.9953   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -0.7873    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.6883    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -0.3380    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2651   -2.0976    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652   -1.3693    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    0.1916   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -0.4448   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -1.5461    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -2.2111    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2752   -3.7661   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  3  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152957

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
67
79
74
28
51
94
45
200
120
163
193
129
173
117
133
126
111
32
181
157
124
143
161
96
55
72
140
91
175
10
75
146
138
82
131
137
98
13
194
153
71
56
159
25
122
187
83
123
144
108
73
65
88
107
3
49
172
14
84
155
115
141
199
197
35
19
130
168
61
112
105
44
57
38
50
78
188
92
97
150
62
17
154
24
184
90
102
99
196
70
119
152
103
134
109
149
192
58
183
156
121
64
127
60
148
12
23
31
180
53
147
80
68
89
8
48
182
26
63
95
42
101
162
5
169
40
52
11
93
176
47
2
174
43
191
37
27
81
170
104
142
100
15
85
39
66
21
198
164
171
76
110
69
135
160
177
86
29
158
16
20
41
128
77
113
166
185
151
118
179
136
46
178
145
59
87
30
36
9
4
54
186
195
22
106
132
190
139
7
116
18
6
165
33
167
34
189
114

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.3
12 0.27
13 0.27
16 0.57
17 0.06
18 0.23
19 0.09
2 -0.66
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.81
4 -0.21
5 -0.21
54 0.18
6 0.3
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 24 hydrophobe
1 3 cation
5 2 6 8 9 10 rings
6 3 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DFD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1477

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15698278906455212041
10670039 82 14418124098579362895
11135609 99 18130503140877754750
11265709 11 17676494904360652812
11273773 118 12829486996651546773
11331351 85 18264216815563359276
11796584 16 17988371360377827247
12516196 113 18187089425650366320
12596602 18 17846498119139024266
12616971 3 18335999618426625705
12760667 363 17749393624434873424
13540713 4 16445054130355810649
13782708 43 18268989792088176842
13862211 1 17967816028966579514
14068700 675 18409450271663154424
14211702 104 18130796676328549263
14251751 18 17917713539353131643
14931854 50 15936411088197961122
15021287 119 18187089464178276677
15183329 4 13840261464280692166
15188451 53 18201152239462103799
18006028 8 17749394728821645648
18222031 100 18187085044504019540
20028762 73 18412825798088318390
20567600 254 12895062969301207464
21033648 29 15123246394688345721
21267235 1 17386298584523003464
21637258 2 18408601465675865604
22224240 67 18343860001536928714
23081809 10 18261121776282639348
23522609 53 18045252421082885676
23569914 2 13337539687033881727
23590187 198 18412268320228472553
23622692 118 18341611560097323415
24771293 8 18261394477411693720
249057 3 18334013874878552309
2838139 119 8214129764195792038
312425 54 17988650627403984899
397830 11 17703779362433277106
4015057 19 17895766217652602305
406291 66 18339356491840789791
4340502 62 17275103895463860078
465052 167 17894928303813230474
5104073 3 17417820582111318417
543368 44 10087639291473197545
559249 180 18410294701483904307
5758199 1 11383829372364754038

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
20.1
2.71
1.71
1.45
0.5
-0.27
18.29
2.26
3.07
-1.61
0.46
-0.41
-3.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.11

> <PUBCHEM_SHAPE_VOLUME>
273.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
